1-ethyl-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

About 1-ethyl-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

1-ethyl-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 72864341) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-ethyl-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name	1-ethyl-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID	72864341
Molecular Formula	C21H27N3O2
Molecular Weight	353.47 g/mol
Exact Mass	353.21
IUPAC Name	1-ethyl-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILES	CCN1CC(C(=O)NCCc2c(C)n3c4c(cccc24)CCC3)CC1=O
InChI	InChI=1S/C21H27N3O2/c1-3-23-13-16(12-19(23)25)21(26)22-10-9-17-14(2)24-11-5-7-15-6-4-8-18(17)20(15)24/h4,6,8,16H,3,5,7,9-13H2,1-2H3,(H,22,26)
InChIKey	XTUFOLMDUJVCBR-UHFFFAOYSA-N
XLogP	2.42
TPSA	54.34 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-ethyl-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 72864341) is 1-ethyl-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-ethyl-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-ethyl-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide is CCN1CC(C(=O)NCCc2c(C)n3c4c(cccc24)CCC3)CC1=O.

What is the InChIKey of 1-ethyl-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is XTUFOLMDUJVCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-3-23-13-16(12-19(23)25)21(26)22-10-9-17-14(2)24-11-5-7-15-6-4-8-18(17)20(15)24/h4,6,8,16H,3,5,7,9-13H2,1-2H3,(H,22,26).

What are the key properties of 1-ethyl-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?

1-ethyl-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 72864341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).